3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine

C26H30N10O — CID 20605048

IUPAC3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIInChI=1S/C26H30N10O/c1-2-17-37-20-8-6-19(7-9-20)34-14-11-33(12-15-34)13-16-35-18-29-22-24(35)31-26(27)36-25(22)30-23(32-36)21-5-3-4-10-28-21/h3-10,18H,2,11-17H2,1H3,(H2,27,31)
InChIKeyIZDIDZHPQOHCKD-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.73
Rot. Bonds8

About 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 20605048) has the molecular formula C26H30N10O and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID20605048
Molecular FormulaC26H30N10O
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIInChI=1S/C26H30N10O/c1-2-17-37-20-8-6-19(7-9-20)34-14-11-33(12-15-34)13-16-35-18-29-22-24(35)31-26(27)36-25(22)30-23(32-36)21-5-3-4-10-28-21/h3-10,18H,2,11-17H2,1H3,(H2,27,31)
InChIKeyIZDIDZHPQOHCKD-UHFFFAOYSA-N
XLogP2.73
TPSA115.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579800
4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-methylbenzamide
CID 146467879
3-[2-[4-[2-fluoro-4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-(2-methylphenyl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10302585
2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide
CID 146468229
3-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 146467839
(3R,4R)-4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
CID 146468006
3-[2-[4-[4-(azetidin-3-yloxy)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
CID 146467898
7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579847
4-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]butanoic acid
CID 146468445
3-[2-[4-[4-(azetidin-3-yloxy)-2-fluorophenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 146467663
3-[2-[4-[2,4-difluoro-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 146467567
3-[4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-1,1,1-trifluoropropan-2-ol
CID 146468253

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 20605048) is 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine is CCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is IZDIDZHPQOHCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O/c1-2-17-37-20-8-6-19(7-9-20)34-14-11-33(12-15-34)13-16-35-18-29-22-24(35)31-26(27)36-25(22)30-23(32-36)21-5-3-4-10-28-21/h3-10,18H,2,11-17H2,1H3,(H2,27,31).
What are the key properties of 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 498.60 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 20605048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).